This file contains prediction for the invisible validation set

Data taken from file #ValidationSet359.txt

The average of DefectSMILES =     0.38726
Substance falls into domain of applicability if DefectSMILES <      0.77452

Rm2(x,y) calculation for validation set from input file
n           =     359
r2          =    0.7947
r02         =    0.7419
rr02        =    0.7947
(r2-r02)/r2 =    0.0664 should be < 0.1
(r2-rr02)/r2=    0.0000 should be < 0.1
k           =    0.9740 should be 0.85 <  k < 1.15
kk          =    1.0127 should be 0.85 < kk < 1.15
Rm2(test)   =    0.6121 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =     359
r2          =    0.7947
r02         =    0.7947
rr02        =    0.7419
(r2-r02)/r2 =    0.0000 should be < 0.1
(r2-rr02)/r2=    0.0664 should be < 0.1
k           =    1.0127 should be 0.85 <  k < 1.15
kk          =    0.9740 should be 0.85 < kk < 1.15
R*m2(test)  =    0.7901 should be > 0.5

Average Rm2 = 0.7011 should be larger 0.5
Delta Rm2 = 0.1780 should be lower 0.2

IIC(validation)             =   0.7163
CII(validation)             =   0.8810
RMSE(validation)            =   2.7536
MAE(validation)             =   2.1407
CCC(validation)             =   0.8825
Y-randomization(validation) =   0.0029
q2(validation)              =   0.7925
q2_five_fold(validation)    =   0.7912

The number of active (not blocked) attributes      =169

Set:        CAS  :SMILES                                                                                                       :  DCW       :  Expr      :  Calc      : Expr-Calc  :DefectSMILES: Applicability 
+:              1:CCc1nc(OCC)cc(OP(=S)(OC)OC)n1                                                                                :    13.00832:     17.9200:     20.1964:     -2.2764:      0.0771:    YES   
#:              2:Clc1nc(NCC)nc(NCC)n1                                                                                         :    11.87009:     17.8500:     18.2893:     -0.4393:      0.0554:    YES   
#:              3:COP(=S)(NCC)OC(\C)=C/C(=O)OC(C)C                                                                             :    11.94230:     17.9700:     18.4103:     -0.4403:      0.1394:    YES   
#:              4:Clc1cc(Cl)ccc1OP(=S)(OCC)OCC                                                                                 :    13.21293:     18.8000:     20.5392:     -1.7392:      0.0610:    YES   
*:              5:Clc1cc(cc(Cl)c1)C(=O)NC(C)(C)C#C                                                                             :    12.42111:     18.7200:     19.2125:     -0.4925:      0.0705:    YES   
#:              6:Clc2nc(NC1CC1)nc(NC(C)C)n2                                                                                   :    13.52029:     20.1800:     21.0542:     -0.8742:      0.0826:    YES   
+:              7:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                                       :    10.81774:     20.3100:     16.5261:      3.7839:      0.0766:    YES   
*:              8:CC(N(C(=O)COC)c1c(C)cccc1C)C(=O)OC                                                                           :    12.88003:     20.6700:     19.9815:      0.6885:      0.0768:    YES   
*:              9:S=P(Oc1ccc(cc1)[N+]([O-])=O)(OC)OC                                                                           :    13.49307:     20.8200:     21.0086:     -0.1886:      0.0572:    YES   
#:             10:O=C2c1ccccc1C(=O)c3ccccc23                                                                                   :    14.70856:     21.4900:     23.0451:     -1.5551:      0.0744:    YES   
+:             11:CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC                                                                             :    11.35899:     21.5400:     17.4330:      4.1070:      0.0744:    YES   
*:             12:S=P(Oc1cc(C)c(cc1)[N+]([O-])=O)(OC)OC                                                                        :    13.72199:     21.6200:     21.3921:      0.2279:      0.0616:    YES   
#:             13:ClC(Cl)C(=O)N(CC=C)CC=C                                                                                      :     8.11487:      9.7400:     11.9975:     -2.2575:      0.0545:    YES   
+:             14:CCOP(=S)(OCC)SCCl                                                                                            :     8.15639:     10.5300:     12.0670:     -1.5370:      0.0445:    YES   
-:             15:CC(C)OC(=O)Nc1ccccc1                                                                                         :    10.08623:     11.3600:     15.3005:     -3.9405:      0.0437:    YES   
-:             16:CCN(C(=O)SCC)C1CCCCC1                                                                                        :    10.00992:     13.5600:     15.1726:     -1.6126:      0.0487:    YES   
+:             17:c1ccccc1Nc2ccccc2                                                                                            :    11.56857:     14.5500:     17.7841:     -3.2341:      0.0507:    YES   
*:             18:CCN(CC)c1c(cc(c(N)c1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                                       :    13.13721:     19.3500:     20.4124:     -1.0624:      0.1112:    YES   
#:             19:CSc1nc(NC(C)C)nc(NC(C)C)n1                                                                                   :    12.93840:     20.1300:     20.0793:      0.0507:      0.0808:    YES   
+:             20:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CC(=C)C)CC)C(F)(F)F                                                     :    11.92149:     15.0000:     18.3754:     -3.3754:      1.1155:          No
#:             21:CCSCSP(=S)(OCC)OCC                                                                                           :    10.87439:     15.4600:     16.6210:     -1.1610:      0.0476:    YES   
*:             22:CCSCCSP(=S)(OC)OC                                                                                            :     9.80181:     16.2000:     14.8239:      1.3761:      0.0525:    YES   
#:             23:Nc1nc(NC(C)C)nc(Cl)n1                                                                                        :     9.82126:     16.7600:     14.8565:      1.9035:      0.0605:    YES   
+:             24:Clc2ccccc2CN1OCC(C)(C)C1=O                                                                                   :    12.36696:     17.0000:     19.1218:     -2.1218:      0.0765:    YES   
+:             25:Cc1cc(OP(=S)(OCC)OCC)nc(n1)C(C)C                                                                             :    14.04527:     17.1400:     21.9338:     -4.7938:      0.0846:    YES   
*:             26:S=P(Sc1ccccc1)(CC)OCC                                                                                        :    11.84419:     17.3100:     18.2459:     -0.9359:      0.0578:    YES   
+:             27:Clc1ccc(NC(=O)N(C)OC)cc1Cl                                                                                   :    13.04717:     22.4400:     20.2615:      2.1785:      0.0478:    YES   
*:             28:Clc1cc(OP(=S)(OCC)OCC)c(Cl)cc1Br                                                                             :    14.25315:     23.0600:     22.2821:      0.7779:      1.0702:          No
-:             29:CCOP(=S)(OCC)Oc1cnc2ccccc2n1                                                                                 :    14.79433:     23.1000:     23.1888:     -0.0888:      0.0726:    YES   
#:             30:ClC2=C(Cl)[C@]3(Cl)[C@H]1C[C@@H](Cl)[C@H](Cl)[C@H]1[C@@]2(Cl)C3(Cl)Cl                                        :    13.96375:     23.2900:     21.7972:      1.4928:      0.1434:    YES   
#:             31:O=C(OCC)C(SP(=S)(OC)OC)c1ccccc1                                                                              :    15.26085:     23.3000:     23.9705:     -0.6705:      0.0681:    YES   
*:             32:O=C(CCl)N(Cn1cccn1)c2c(C)cccc2C                                                                              :    13.81558:     23.3200:     21.5490:      1.7710:      0.0712:    YES   
#:             33:Clc1cc(Cl)ccc1OP(=S)(OCC)SCCC                                                                                :    14.95235:     24.0400:     23.4536:      0.5864:      0.0638:    YES   
*:             34:O=C(O)C3(O)c1ccccc1c2ccc(Cl)cc23                                                                             :    16.34719:     24.1500:     25.7907:     -1.6407:      0.0837:    YES   
*:             35:ClC1=C(Cl)[C@]2(Cl)C(Cl)(Cl)[C@@]1(Cl)[C@H]3[C@@H]2[C@H]4C[C@@H]3[C@@H]5O[C@H]45                             :    16.27333:     24.4300:     25.6669:     -1.2369:      2.2131:          No
#:             36:Clc1cc(cc(Cl)c1)N2C(=O)C3(C)CC3(C)C2=O                                                                       :    15.17827:     24.3600:     23.8321:      0.5279:      0.1047:    YES   
#:             37:O=C1SC(=NN1CSP(=S)(OC)OC)OC                                                                                  :    16.57171:     24.4900:     26.1668:     -1.6768:      0.0883:    YES   
+:             38:O=C2OC(=NN2c1cc(OC(C)C)c(Cl)cc1Cl)C(C)(C)C                                                                   :    18.18195:     25.0600:     28.8648:     -3.8048:      0.1098:    YES   
*:             39:Cc1cc(ccc1SC)OP(=O)(NC(C)C)OCC                                                                               :    16.29473:     25.2900:     25.7028:     -0.4128:      0.0663:    YES   
-:             41:S=P(SCSP(=S)(OCC)OCC)(OCC)OCC                                                                                :    14.18747:     26.6900:     22.1721:      4.5179:      0.0821:    YES   
*:             42:Clc1ccc(c(Cl)c1)C3(Cn2ncnc2)OCC(CC)O3                                                                        :    17.44224:     26.8900:     27.6254:     -0.7354:      1.0931:          No
#:             43:Clc2cc(Cl)ccc2Oc1ccc(OC(C)C(=O)OC)cc1                                                                        :    17.09159:     28.0800:     27.0379:      1.0421:      0.0754:    YES   
*:             44:Clc1ccc(c(Cl)c1)C3(Cn2ncnc2)OCC(CCC)O3                                                                       :    17.86133:     28.1500:     28.3276:     -0.1776:      1.0958:          No
*:             45:Cl\C(=C/[C@@H]3[C@H](C(=O)OCc2cccc(c1ccccc1)c2C)C3(C)C)C(F)(F)F                                              :    15.89259:     28.5700:     25.0290:      3.5410:      1.2120:          No
+:             46:O=C(Nc1ccccc1)c2ccccc2I                                                                                      :    15.23231:     29.1400:     23.9227:      5.2173:      2.0504:          No
*:             47:OC(c1ccccc1Cl)(c2cncnc2)c3ccc(F)cc3                                                                          :    18.51323:     28.9000:     29.4198:     -0.5198:      0.1014:    YES   
-:             48:COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl                                                                       :    15.64717:     29.3800:     24.6178:      4.7622:      0.0688:    YES   
+:             49:OC(Cn1cncn1)(CCc2ccc(Cl)cc2)C(C)(C)C                                                                         :    14.09996:     29.5100:     22.0254:      7.4846:      0.0964:    YES   
-:             50:FC(F)(F)c1cc(ccc1)N2N=CC(NC)=C(Cl)C2=O                                                                       :    17.51882:     29.9900:     27.7537:      2.2363:      0.1204:    YES   
*:             51:c1cc(ccc1S(=O)(=O)c2cc(c(cc2Cl)Cl)Cl)Cl                                                                      :    20.31665:     30.7000:     32.4415:     -1.7415:      0.0806:    YES   
+:             52:CC=1OCCS(=O)(=O)C=1C(=O)Nc2ccccc2                                                                            :    17.11502:     31.0000:     27.0772:      3.9228:      0.0942:    YES   
*:             53:Cl\C(Cl)=C/[C@H]3[C@@H](C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                                    :    18.54510:     31.4200:     29.4732:      1.9468:      0.1800:    YES   
#:             54:Cl\C(Cl)=C/[C@@H]3[C@@H](C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                                   :    18.38038:     31.6800:     29.1973:      2.4827:      0.1781:    YES   
+:             55:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                                        :    19.92630:     33.1900:     31.7874:      1.4026:      1.1898:          No
*:             56:Clc1ccc(cc1)C(C(C)C)C(=O)OC(C#N)c3cccc(Oc2ccccc2)c3                                                          :    22.40649:     34.4500:     35.9430:     -1.4930:      0.1504:    YES   
+:             57:CC(C)CN(CC(C)C)C(=O)SCC                                                                                      :     8.08219:      9.4900:     11.9427:     -2.4527:      0.0638:    YES   
-:             58:O=C(SCCC)N(CCCC)CC                                                                                           :     8.17237:     10.1800:     12.0938:     -1.9138:      0.0452:    YES   
+:             59:ClC(Cl)(Cl)c1cccc(Cl)n1                                                                                      :     9.38508:     10.8900:     14.1257:     -3.2357:      0.0389:    YES   
-:             60:COc1cc(Cl)c(cc1Cl)OC                                                                                         :     9.89215:     11.8500:     14.9753:     -3.1253:      0.0317:    YES   
-:             61:Clc1c([N+]([O-])=O)c(Cl)c(Cl)cc1Cl                                                                           :    11.27746:     13.5400:     17.2964:     -3.7564:      0.0415:    YES   
+:             62:Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                                                                                 :    10.73284:     14.6900:     16.3838:     -1.6938:      0.0348:    YES   
*:             63:Cl\C=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                                              :     9.18876:     14.7500:     13.7968:      0.9532:      0.1461:    YES   
#:             64:Cl\C=C(\Cl)CSC(=O)N(C(C)C)C(C)C                                                                              :     9.55988:     15.2900:     14.4186:      0.8714:      0.1357:    YES   
-:             65:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(F)(F)F                                                        :    12.71072:     15.2300:     19.6978:     -4.4678:      0.1160:    YES   
#:             66:Clc1cc(NC(=O)OC(C)C)ccc1                                                                                     :    11.39742:     15.4900:     17.4974:     -2.0074:      0.0430:    YES   
-:             67:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                                                  :    11.29323:     15.5500:     17.3228:     -1.7728:      0.0720:    YES   
#:             69:CC(C)(C)SCSP(=S)(OCC)OCC                                                                                     :    10.99326:     16.8300:     16.8202:      0.0098:      0.0595:    YES   
+:             70:S=P(SC1OCCOC1SP(=S)(OCC)OCC)(OCC)OCC                                                                         :    17.65997:     17.5100:     27.9902:    -10.4802:      0.1132:    YES   
#:             71:Clc1nc(NC(C)C)nc(NC(C)C)n1                                                                                   :    11.77927:     17.6700:     18.1371:     -0.4671:      0.0719:    YES   
+:             72:Clc1cc(cc(Cl)c1N)[N+]([O-])=O                                                                                :    10.72835:     17.8900:     16.3763:      1.5137:      0.0489:    YES   
*:             73:Clc1ccc(NC(=O)N(C)OC)cc1                                                                                     :    12.22213:     18.1500:     18.8791:     -0.7291:      0.0431:    YES   
#:             74:S=P(Oc1ccc(cc1)C#N)(OC)OC                                                                                    :    14.05698:     18.7300:     21.9534:     -3.2234:      0.0730:    YES   
#:             75:Clc1cc(Cl)c(Cl)nc1OP(=S)(OC)OC                                                                               :    13.63505:     19.3800:     21.2465:     -1.8665:      0.0655:    YES   
-:             76:CSc1nc(NC)nc(NC(C)C)n1                                                                                       :    12.25712:     19.6400:     18.9378:      0.7022:      0.0656:    YES   
#:             77:ClCC(=O)N(CCOC)c1c(C)cccc1C                                                                                  :    11.20209:     19.8000:     17.1701:      2.6299:      0.0496:    YES   
#:             78:ClCC(=O)N(COC)c1c(cccc1CC)CC                                                                                 :    11.90894:     20.0300:     18.3544:      1.6756:      0.0542:    YES   
-:             79:CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1                                                                             :    14.29561:     20.3000:     22.3532:     -2.0532:      0.0781:    YES   
*:             80:Clc1ccc(CSC(=O)N(CC)CC)cc1                                                                                   :    13.12201:     20.6300:     20.3869:      0.2431:      0.0540:    YES   
#:             81:CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC                                                                              :    12.96961:     20.6200:     20.1315:      0.4885:      0.0827:    YES   
-:             82:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                                    :    15.80838:     21.3300:     24.8879:     -3.5579:      0.0600:    YES   
#:             83:ClC1=C(Cl)[C@@]3(Cl)C(Cl)(Cl)[C@]1(Cl)[C@@H]2[C@@H]4O[C@]4(Cl)[C@H](Cl)[C@H]23                               :    13.72017:     21.6300:     21.3891:      0.2409:      0.1774:    YES   
-:             84:CCN(CC)c1nc(C)cc(OP(=S)(OCC)OCC)n1                                                                           :    15.13380:     21.5900:     23.7576:     -2.1676:      0.0835:    YES   
+:             85:CC(C)OC(=O)\C=C(/C)\C=C\C[C@@H](C)CCCC(C)(C)OC                                                               :    13.38148:     21.7100:     20.8216:      0.8884:      0.2113:    YES   
*:             86:Clc1cc(OP(=S)(OC)OC)c(Cl)cc1Br                                                                               :    13.41496:     21.7500:     20.8777:      0.8723:      1.0648:          No
+:             87:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccccc1                                                                         :    16.71376:     21.6800:     26.4048:     -4.7248:      0.0676:    YES   
+:             88:CS(=O)(=O)Oc1cc2c(cc1)OC(OCC)C2(C)C                                                                          :    16.26904:     21.8400:     25.6597:     -3.8197:      0.0752:    YES   
#:             89:Clc1cc(ccc1OP(=O)(NC)OC)C(C)(C)C                                                                             :    13.54146:     22.9300:     21.0897:      1.8403:      0.0698:    YES   
*:             90:Clc1cc(Cl)ccc1C(\OP(=O)(OCC)OCC)=C\Cl                                                                        :    14.45778:     23.1900:     22.6250:      0.5650:      0.1128:    YES   
#:             91:ClC2=C(Cl)[C@]3(Cl)[C@H]1C[C@H](Cl)[C@H](Cl)[C@H]1[C@@]2(Cl)C3(Cl)Cl                                         :    14.12847:     23.5500:     22.0732:      1.4768:      0.1453:    YES   
-:             92:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccc(C)cc1                                                                      :    16.94268:     23.4500:     26.7884:     -3.3384:      0.0720:    YES   
-:             93:CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C(=O)OCC                                                                   :    17.20606:     23.8300:     27.2297:     -3.3997:      0.0797:    YES   
#:             94:O=P(OC)(OC)OC(\C)=C\C(=O)OC(C)c1ccccc1                                                                       :    16.52121:     23.9400:     26.0822:     -2.1422:      0.1359:    YES   
-:             95:Clc1cc(I)c(Cl)cc1OP(=S)(OC)OC                                                                                :    14.14948:     24.3300:     22.1084:      2.2216:      3.0563:          No
#:             96:Clc1cc(C(=C\Cl)\OP(=O)(OOC)OOC)c(Cl)cc1Cl                                                                    :    15.87496:     24.3600:     24.9994:     -0.6394:      0.1585:    YES   
-:             97:Brc1cc(Cl)c(OP(=O)(OCC)SCCC)cc1                                                                              :    14.92223:     24.6500:     23.4031:      1.2469:      1.0669:          No
-:             99:CC(C)(C)/N=C2\SCN(c1ccccc1)C(=O)N2C(C)C                                                                      :    19.13643:     24.8700:     30.4640:     -5.5940:      3.1178:          No
#:            100:OC(CCCC)(Cn1cncn1)c2ccc(Cl)cc2Cl                                                                             :    15.88596:     24.9200:     25.0179:     -0.0979:      0.0927:    YES   
-:            101:Clc1ccc(cc1)S(=O)(=O)Oc2ccc(Cl)cc2                                                                           :    17.07603:     25.0500:     27.0118:     -1.9618:      0.0616:    YES   
#:            102:O[C@H]([C@H](Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                                  :    16.61831:     25.2100:     26.2449:     -1.0349:      0.0958:    YES   
-:            103:CSc1nc(NCCCOC)nc(NC(C)C)n1                                                                                   :    14.18933:     25.6300:     22.1752:      3.4548:      0.0833:    YES   
-:            104:Clc1cc(OCCOC(=O)C(C)(Cl)Cl)c(Cl)cc1Cl                                                                        :    13.23557:     25.6800:     20.5772:      5.1028:      0.0666:    YES   
#:            105:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OC(C)C                                                                    :    16.33554:     25.8500:     25.7711:      0.0789:      0.0700:    YES   
+:            106:Clc2cc(Cl)ccc2Oc1ccc(cc1)[N+]([O-])=O                                                                        :    15.52706:     26.1200:     24.4165:      1.7035:      0.0573:    YES   
*:            107:Clc2cc(ccc2Oc1ccc([N+]([O-])=O)c(OCC)c1)C(F)(F)F                                                             :    15.85003:     26.1300:     24.9577:      1.1723:      0.1102:    YES   
+:            108:CSc1cc(Cl)c(cc1Cl)OP(=O)(OCC)OCC                                                                             :    15.43086:     26.5200:     24.2554:      2.2646:      0.0665:    YES   
+:            110:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC(C)C                                                            :    18.60290:     26.7000:     29.5701:     -2.8701:      1.0949:          No
-:            111:Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                                       :    15.49190:     27.2200:     24.3576:      2.8624:      0.0628:    YES   
+:            112:Clc1ccc(SCSP(=S)(OCC)OCC)cc1                                                                                 :    16.43692:     27.1900:     25.9410:      1.2490:      0.0602:    YES   
*:            113:CC(N(C(=O)Cc1ccccc1)c2c(C)cccc2C)C(=O)OC                                                                     :    17.17973:     27.5400:     27.1856:      0.3544:      0.0886:    YES   
-:            114:O=P(Sc1ccccc1)(Sc2ccccc2)OCC                                                                                 :    16.59931:     27.9400:     26.2131:      1.7269:      0.0784:    YES   
+:            115:O=S(=O)(Cc1ccc(Cl)cc1)c2ccc(Cl)cc2                                                                           :    16.17438:     28.8800:     25.5011:      3.3789:      0.0567:    YES   
-:            116:ClC2=C(Cl)[C@]3(Cl)C1COS(=O)(=O)OCC1[C@@]2(Cl)C3(Cl)Cl                                                       :    15.78414:     29.0500:     24.8473:      4.2027:      1.1384:          No
-:            117:OC(c1ccc(Br)cc1)(c2ccc(Br)cc2)C(=O)OC(C)C                                                                    :    16.28298:     29.3000:     25.6831:      3.6169:      4.0884:          No
#:            118:Clc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OCC                                                              :    18.65340:     29.4000:     29.6547:     -0.2547:      0.0912:    YES   
*:            119:CC3(C)C(C(=O)O[C@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                                           :    19.55978:     29.5600:     31.1733:     -1.6133:      0.1352:    YES   
+:            120:CCOP(=S)(OCC)SCN1c2ccc(Cl)cc2OC1=O                                                                           :    19.93277:     31.2200:     31.7983:     -0.5783:      0.0979:    YES   
-:            121:COP(=S)(OC)SCN1N=Nc2ccccc2C1=O                                                                               :    18.42370:     31.4100:     29.2698:      2.1402:      0.1170:    YES   
+:            122:OC(c1ccccc1Cl)(c2cncnc2)c3ccc(Cl)cc3                                                                         :    19.85564:     31.6500:     31.6690:     -0.0190:      0.0918:    YES   
+:            123:O=C(N(CCOc1c(Cl)cc(Cl)cc1Cl)C(C)C)n2ccnc2                                                                    :    17.82498:     33.0700:     28.2667:      4.8033:      0.0974:    YES   
+:            124:CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C                                                                     :    16.87478:     33.2200:     26.6746:      6.5454:      0.0868:    YES   
*:            125:Cl\C(Cl)=C/[C@H]3[C@@H](C(=O)O[C@@H](C#N)c2ccc(F)c(Oc1ccccc1)c2)C3(C)C                                       :    21.07655:     32.9400:     33.7147:     -0.7747:      0.2218:    YES   
+:            126:COP(=O)(OC)O\C=C(\Cl)Cl                                                                                      :     7.53600:      7.8000:     11.0276:     -3.2276:      0.0950:    YES   
+:            127:O=C(SCCC)N(CCC)CCC                                                                                           :     8.17237:      9.8200:     12.0938:     -2.2738:      0.0452:    YES   
+:            128:Nc1cc(Cl)cc(Cl)c1                                                                                            :     8.37153:     11.2000:     12.4275:     -1.2275:      0.0314:    YES   
#:            129:COP(=S)(OC)O\C=C(/C)C(=O)OC                                                                                  :     9.04643:     11.8600:     13.5583:     -1.6983:      0.1093:    YES   
+:            130:Oc2ccccc2c1ccccc1                                                                                            :    10.55974:     12.4700:     16.0938:     -3.6238:      0.0338:    YES   
+:            131:O=C1NC(=O)[C@@H]2CC=CC[C@H]12                                                                                :    11.00230:     13.3900:     16.8353:     -3.4453:      0.0786:    YES   
+:            132:O=C(Oc1ccccc1C(C)CC)NC                                                                                       :    10.62479:     14.6000:     16.2028:     -1.6028:      0.0484:    YES   
-:            133:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCC)CC)C(F)(F)F                                                        :    12.19635:     15.2300:     18.8360:     -3.6060:      1.1073:          No
*:            134:COc1nc(NC(C)C)nc(NC(C)C)n1                                                                                   :    11.68060:     16.6600:     17.9718:     -1.3118:      0.0735:    YES   
#:            135:Cl/C(Cl)=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                                          :     9.48474:     17.1200:     14.2927:      2.8273:      0.1646:    YES   
+:            136:Cc2cc(C)nc(Nc1ccccc1)n2                                                                                      :    13.42252:     17.2800:     20.8904:     -3.6104:      0.0657:    YES   
+:            137:CC(C)OP(=O)(SCc1ccccc1)OC(C)C                                                                                :    14.16546:     18.4400:     22.1352:     -3.6952:      0.0674:    YES   
-:            138:CC(C)n1nc(OP(=S)(OCC)OCC)nc1Cl                                                                               :    13.48341:     18.5400:     20.9924:     -2.4524:      0.0820:    YES   
-:            139:C[C@@H]2CN(CC(C)Cc1ccc(cc1)C(C)(C)C)C[C@H](C)O2                                                              :    14.55970:     19.2200:     22.7957:     -3.5757:      1.1060:          No
*:            140:CC2(C)[C@@H](/C=C(/Cl)Cl)[C@@H]2OC(=O)Cc1c(F)c(F)cc(F)c1F                                                    :    13.58257:     19.0400:     21.1586:     -2.1186:      0.2009:    YES   
*:            141:Clc1cc(C)cc(Cl)c1OP(=S)(OC)OC                                                                                :    12.60366:     19.6900:     19.5184:      0.1716:      0.0600:    YES   
*:            142:ClCC(=O)N(COC(C)C)c1c(C)cccc1CC                                                                              :    12.22656:     19.8900:     18.8866:      1.0034:      0.0675:    YES   
#:            143:CSc1nc(NCC)nc(NC(C)C)n1                                                                                      :    12.67621:     20.1100:     19.6400:      0.4700:      0.0683:    YES   
*:            144:CSc1nc(NCC)nc(NCC)n1                                                                                         :    13.02922:     20.1800:     20.2314:     -0.0514:      0.0643:    YES   
*:            145:Brc1ccc(NC(=O)N(C)OC)cc1                                                                                     :    12.44944:     20.0700:     19.2600:      0.8100:      1.0515:          No
+:            146:Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl                                                       :    10.81774:     20.7800:     16.5261:      4.2539:      0.0766:    YES   
*:            147:CCSc1nc(nc(NC(C)C)n1)NC(C)C                                                                                  :    13.84994:     20.8200:     21.6065:     -0.7865:      0.0772:    YES   
*:            148:CCOc1cc(ccc1OCC)NC(=O)OC(C)C                                                                                 :    12.78216:     21.4300:     19.8175:      1.6125:      0.0599:    YES   
*:            149:CC(C)(SC(=O)N1CCCCC1)c2ccccc2                                                                                :    14.27298:     22.2800:     22.3153:     -0.0353:      0.0725:    YES   
*:            150:O=C2C[C@H](OC(=O)[C@@H]1[C@@H](/C=C(\C)C)C1(C)C)C(C)=C2CC=C                                                  :    15.43656:     22.3400:     24.2649:     -1.9249:      0.2221:    YES   
+:            151:Clc2ccc(OS(=O)(=O)c1ccccc1)cc2                                                                               :    16.36567:     22.5400:     25.8216:     -3.2816:      1.0493:          No
*:            152:O=C(C(c1ccccc1)c2ccccc2)N(C)C                                                                                :    14.83797:     22.8700:     23.2620:     -0.3920:      0.0578:    YES   
#:            153:O=[N+]([O-])c1ccc(cc1Cl)OP(=S)(OC)OC                                                                         :    14.27933:     22.8600:     22.3260:      0.5340:      0.0588:    YES   
#:            154:O=C2CC(OC(=O)C1C(/C=C(\C)C)C1(C)C)C(C)=C2CC#C                                                                :    13.35251:     23.1100:     20.7731:      2.3369:      0.2203:    YES   
*:            155:Clc2ccc(C(CCC)Cn1cncn1)c(Cl)c2                                                                               :    13.00782:     23.1700:     20.1956:      2.9744:      0.0767:    YES   
#:            156:CCOP(=S)(OCC)SCC(=O)N(C)C(=O)OCC                                                                             :    13.25684:     23.4600:     20.6128:      2.8472:      0.0744:    YES   
#:            157:FC(F)C(F)(F)OCC(Cn1cncn1)c2ccc(Cl)cc2Cl                                                                      :    14.34050:     23.3500:     22.4285:      0.9215:      0.1376:    YES   
#:            158:Clc2cccc(F)c2CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                              :    15.24886:     24.1000:     23.9504:      0.1496:      0.1402:    YES   
#:            159:CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n2cncn2                                                                          :    16.58863:     24.2200:     26.1952:     -1.9752:      0.0801:    YES   
-:            160:ClCC(=O)N(CCOCCC)c1c(cccc1CC)CC                                                                              :    13.16623:     24.6700:     20.4610:      4.2090:      0.0622:    YES   
-:            161:O=C(OC)\C(=N\OC)c2ccccc2COc1ccccc1C                                                                          :    16.60533:     25.0400:     26.2232:     -1.1832:      1.1120:          No
*:            162:O[C@H](\C(=C/c1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                                   :    18.24283:     26.1500:     28.9668:     -2.8168:      0.1522:    YES   
#:            163:C[Si](Cn1cncn1)(c2ccc(F)cc2)c3ccc(F)cc3                                                                      :    14.97279:     26.1900:     23.4879:      2.7021:      0.1343:    YES   
-:            164:CCCc1cc2OCOc2cc1COCCOCCOCCCC                                                                                 :    13.93854:     27.4600:     21.7550:      5.7050:      1.0883:          No
-:            165:CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C                                                                              :    15.92744:     27.9100:     25.0874:      2.8226:      0.0644:    YES   
+:            166:Fc3ccc(NC(=O)c2cccnc2Oc1cccc(c1)C(F)(F)F)c(F)c3                                                              :    19.12116:     28.4500:     30.4384:     -1.9884:      1.1398:          No
#:            167:CC(C)(C)c1ccc(cc1)CCOc3ncnc2ccccc23                                                                          :    18.25460:     28.9700:     28.9865:     -0.0165:      0.1075:    YES   
*:            168:C/C(C)=C/C3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                                               :    16.82550:     29.0800:     26.5921:      2.4879:      1.1732:          No
-:            169:O=C(OCC)NCCOc1ccc(cc1)Oc2ccccc2                                                                              :    16.81996:     29.5700:     26.5828:      2.9872:      0.0628:    YES   
+:            170:CCC\C(=N\OCC)C1=C(O)CC(CC(C)SCC)CC1=O                                                                        :    15.84280:     29.6300:     24.9456:      4.6844:      1.1330:          No
-:            171:Clc1ccc(cc1)N(C(C)C)C(=O)CSP(=S)(OC)OC                                                                       :    17.18418:     30.6800:     27.1930:      3.4870:      0.0798:    YES   
-:            172:CN(c1ccccc1)C(=O)COc2nc3ccccc3s2                                                                             :    17.41365:     31.2900:     27.5775:      3.7125:      3.0694:          No
*:            173:Cl\C(Cl)=C/C3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                                             :    17.62736:     31.5700:     27.9356:      3.6344:      0.1786:    YES   
#:            174:CC(C)(C)N2N=CC(SCc1ccc(cc1)C(C)(C)C)=C(Cl)C2=O                                                               :    20.01261:     31.8600:     31.9320:     -0.0720:      0.1196:    YES   
#:            175:Clc2cc(ccc2Oc1cc(C(=O)OCC(=O)OCC)c(cc1)[N+]([O-])=O)C(F)(F)F                                                 :    19.05177:     32.0100:     30.3222:      1.6878:      0.1308:    YES   
*:            176:CC(C)(C)C(O)C(Oc1ccc(cc1)c2ccccc2)n3cncn3                                                                    :    20.76022:     32.0100:     33.1847:     -1.1747:      0.1081:    YES   
+:            177:Cl\C(Cl)=C/[C@@H]3[C@H](C(=O)O[C@@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                          :    21.67538:     33.3500:     34.7180:     -1.3680:      0.2091:    YES   
-:            178:Clc1ccc(cc1)Oc2ccc(c(Cl)c2)C4(Cn3ncnc3)OCC(C)O4                                                              :    21.58592:     35.4000:     34.5681:      0.8319:      0.1454:    YES   
-:            179:O=C4C=1CCCCC=1C(=O)N4c2cc3c(cc2F)OCC(=O)N3CC#C                                                               :    20.99568:     35.5000:     33.5792:      1.9208:      3.1725:          No
-:            180:O=C(OCCCCC)COc1cc(c(F)cc1Cl)N3C(=O)C=2CCCCC=2C3=O                                                            :    21.33730:     36.3400:     34.1516:      2.1884:      2.1334:          No
-:            181:CN(C)P(F)(=O)N(C)C                                                                                           :     4.85365:      5.6200:      6.5333:     -0.9133:      0.0502:    YES   
+:            182:O=S(CCSP(=S)(OCC)OCC)CC                                                                                      :    10.93026:      8.4100:     16.7146:     -8.3046:      0.0600:    YES   
+:            183:Clc1cc(Cl)c(Cl)c(Cl)c1Cl                                                                                     :     9.98926:     11.1100:     15.1380:     -4.0280:      0.0316:    YES   
#:            184:CC(C)COP(=O)(OCC(C)C)OCC(C)C                                                                                 :     7.02685:     11.6500:     10.1745:      1.4755:      0.0658:    YES   
*:            185:Cc1cc(nc(Cl)n1)N(C)C                                                                                         :     9.89631:     13.1300:     14.9823:     -1.8523:      0.0471:    YES   
+:            186:Cc1cc(OC(=O)NC)cc(C)c1Br                                                                                     :    11.22957:     13.2500:     17.2161:     -3.9661:      1.0534:          No
-:            187:Clc1ccc(C[C@@H](Cl)C(=O)OC)cc1                                                                               :    10.15887:     13.5700:     15.4222:     -1.8522:      0.0438:    YES   
+:            188:S=P(Oc1cnccn1)(OCC)OCC                                                                                       :    12.07695:     14.0400:     18.6359:     -4.5959:      0.0639:    YES   
#:            189:Nc1c(Cl)c(C)cc(Cl)c1Cl                                                                                       :     9.42549:     14.2200:     14.1934:      0.0266:      0.0404:    YES   
*:            190:CCCCOP(=O)(OCCCC)OCCCC                                                                                       :     8.72654:     14.3300:     13.0223:      1.3077:      0.0575:    YES   
*:            191:Clc1c(cc(Cl)c(Cl)c1Cl)OC                                                                                     :    10.30724:     14.6600:     15.6708:     -1.0108:      0.0386:    YES   
+:            192:COP1(=S)Oc2ccccc2CO1                                                                                         :    10.97549:     16.1400:     16.7904:     -0.6504:      1.0543:          No
-:            193:CNC(=O)N(C)c1nc2ccccc2s1                                                                                     :    12.64709:     16.3400:     19.5912:     -3.2512:      3.0482:          No
#:            194:COc1nc(NCC)nc(NCC)n1                                                                                         :    11.77141:     16.6900:     18.1240:     -1.4340:      0.0571:    YES   
#:            195:COc1nc(NCC)nc(NC(C)C)n1                                                                                      :    11.41841:     16.7000:     17.5325:     -0.8325:      0.0611:    YES   
*:            196:ClC2(Cl)C1(Cl)CC(CBr)C2(Cl)C(Cl)=C1Cl                                                                        :    11.44059:     17.4300:     17.5697:     -0.1397:      2.0802:          No
#:            197:Clc1nc(NCC)nc(n1)N(CC)CC                                                                                     :    12.28712:     17.5300:     18.9880:     -1.4580:      0.0635:    YES   
+:            198:CN(C)C(=O)NC1CCCCCCC1                                                                                        :    10.21025:     17.9500:     15.5083:      2.4417:      0.0502:    YES   
*:            199:O=C(N)c1c(Cl)cccc1Cl                                                                                         :    10.65016:     17.9300:     16.2453:      1.6847:      0.0344:    YES   
-:            200:Clc2ccc(Cl)cc2c1ccc(Cl)cc1                                                                                   :    12.31955:     18.1900:     19.0424:     -0.8524:      0.0419:    YES   
+:            201:Nc1nc(NC(C)CC)nc(Cl)n1                                                                                       :    10.01698:     18.3200:     15.1844:      3.1356:      0.0681:    YES   
+:            202:Clc1c(N)cc(Cl)c(Cl)c1Cl                                                                                      :    10.60960:     18.5500:     16.1774:      2.3726:      0.0333:    YES   
*:            203:O=[N+]([O-])c1c(C)c(c(C)c(c1C(C)(C)C)[N+]([O-])=O)[N+]([O-])=O                                               :    12.93605:     18.6600:     20.0753:     -1.4153:      0.0760:    YES   
*:            204:Clc1c(N)c(Cl)c(Cl)c(Cl)c1Cl                                                                                  :    11.35317:     18.9100:     17.4232:      1.4868:      0.0364:    YES   
*:            205:CSc1nc(/N=[N+]=[N-])nc(NC(C)C)n1                                                                             :    11.92435:     19.1100:     18.3802:      0.7298:      1.0928:          No
*:            206:Clc1nc(NCC)nc(NC(C)CC)n1                                                                                     :    11.71281:     19.2600:     18.0258:      1.2342:      0.0670:    YES   
-:            207:Clc2ccc(Cl)cc2c1cc(Cl)ccc1Cl                                                                                 :    13.14460:     19.4800:     20.4247:     -0.9447:      0.0466:    YES   
-:            208:O=C1NCCN1C(=O)NCC(C)C                                                                                        :    11.45824:     19.2400:     17.5993:      1.6407:      0.0698:    YES   
-:            210:O=S(C)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O                                                    :    18.36223:     30.9200:     29.1668:      1.7532:      1.0795:          No
+:            211:Cc1cc(ccc1S(=O)(C)=O)OP(=O)(NC(C)C)OCC                                                                       :    18.01325:     31.3400:     28.5821:      2.7579:      0.0833:    YES   
-:            212:Clc1cccc(c1Cl)c2cncc2C#N                                                                                     :    14.77388:     32.3700:     23.1546:      9.2154:      0.0773:    YES   
+:            213:Clc4ccc(N1C(=O)c3cc(F)ccc3N=C1n2cncn2)c(Cl)c4                                                                :    20.87497:     32.6200:     33.3769:     -0.7569:      4.1386:          No
+:            214:Clc3ccc(CCC(Cn1cncn1)(C#N)c2ccccc2)cc3                                                                       :    20.12706:     34.0200:     32.1238:      1.8962:      0.1230:    YES   
-:            215:Cc1cc(OP(=S)(OCC)OCC)nc(n1)N(C)C                                                                             :    15.04088:     20.5900:     23.6019:     -3.0119:      0.0818:    YES   
+:            216:Oc1ccc(CC(C)NC)cc1                                                                                           :     9.17460:     21.0100:     13.7730:      7.2370:      0.0364:    YES   
+:            217:CC(C)(C)C1=NN=C(SC)N(/N=C/C(C)C)C1=O                                                                         :    15.30806:     21.0600:     24.0496:     -2.9896:      1.1712:          No
*:            218:O=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2                                                                                :    14.03556:     21.2900:     21.9175:     -0.6275:      0.0456:    YES   
#:            219:O=[N+]([O-])c1cc(cc(c1)C(=O)OC(C)C)C(=O)OC(C)C                                                               :    13.30340:     21.6900:     20.6908:      0.9992:      0.0965:    YES   
+:            220:Cc3cc(C)nn3c1nc2ccccc2n1                                                                                     :    12.85541:     21.7300:     19.9402:      1.7898:      1.0798:          No
#:            221:CC(C)NP(=O)(OCC)Oc1ccccc1C(=O)OC(C)C                                                                         :    14.33381:     22.0400:     22.4173:     -0.3773:      0.0940:    YES   
*:            222:Cc2c(C)oc(C)c2C(=O)Nc1ccccc1                                                                                 :    12.08423:     22.4500:     18.6481:      3.8019:      0.1061:    YES   
*:            223:Clc2cc(c1cc(Cl)ccc1Cl)c(Cl)cc2Cl                                                                             :    15.82197:     22.6200:     24.9107:     -2.2907:      0.0610:    YES   
#:            224:Clc1cc(ccc1OP(=S)(OC)OC)[N+]([O-])=O                                                                         :    13.54218:     22.4400:     21.0909:      1.3491:      0.0632:    YES   
+:            225:Clc1cc(C)c(OCC(=O)OCCOCCCC)cc1                                                                               :    12.30440:     22.6100:     19.0170:      3.5930:      0.0634:    YES   
#:            226:S=P(N)(Oc1ccccc1C(=O)OC(C)C)OC                                                                               :    13.59440:     22.8700:     21.1784:      1.6916:      0.0660:    YES   
-:            227:CCOP(=S)(OCC)SCS(=O)(=O)CC                                                                                   :    12.14458:     23.1500:     18.7492:      4.4008:      0.0609:    YES   
+:            228:OC(C)(c1ccc(Cl)cc1)c2ccc(Cl)cc2                                                                              :    13.44337:     23.2900:     20.9253:      2.3647:      0.0496:    YES   
*:            229:CC(CC)c1cc(cc([N+]([O-])=O)c1OC(=O)OC(C)C)[N+]([O-])=O                                                       :    13.87486:     23.8800:     21.6483:      2.2317:      0.0868:    YES   
+:            230:CCCCSP(=O)(SCCCC)SCCCC                                                                                       :    12.84032:     24.0800:     19.9149:      4.1651:      0.0583:    YES   
-:            231:FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O                                                                         :    13.80955:     24.3100:     21.5389:      2.7711:      0.1023:    YES   
#:            232:Clc1cc(Cl)ccc1C(/OP(=O)(OCC)OCC)=C\Br                                                                        :    15.08716:     24.6200:     23.6795:      0.9405:      0.1574:    YES   
-:            233:ClC(Cl)C(c1ccc(CC)cc1)c2ccc(cc2)CC                                                                           :    14.81644:     24.8100:     23.2259:      1.5841:      0.0631:    YES   
+:            234:CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O                                                                             :    16.29750:     24.8200:     25.7074:     -0.8874:      0.0803:    YES   
*:            235:Clc2cc(c1ccc(Cl)c(Cl)c1)c(Cl)cc2Cl                                                                           :    16.03729:     25.0800:     25.2714:     -0.1914:      0.0595:    YES   
#:            236:OC(Cn1cncn1)(c2ccccc2F)c3ccc(F)cc3                                                                           :    15.34813:     25.3100:     24.1167:      1.1933:      0.1189:    YES   
*:            237:O=C1SC(=NN1CSP(=S)(OCC)OCC)OC                                                                                :    17.40990:     25.6300:     27.5712:     -1.9412:      0.0936:    YES   
-:            238:O=S(=O)(CCSP(=S)(OCC)OCC)CC                                                                                  :    12.03512:     26.1600:     18.5658:      7.5942:      0.0653:    YES   
+:            239:Clc1ccc(cc1)C2SC(=O)N(C2C)C(=O)NC3CCCCC3                                                                     :    17.74853:     26.4800:     28.1386:     -1.6586:      1.0922:          No
+:            240:Clc2ccc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)c2Cl                                                                         :    16.56555:     26.8400:     26.1565:      0.6835:      0.0642:    YES   
#:            241:O=C(OCc2cc(Cc1ccccc1)oc2)[C@@H]3[C@H](/C=C(\C)C)C3(C)C                                                       :    17.98489:     27.2600:     28.5346:     -1.2746:      0.2368:    YES   
*:            242:OC(Cn1cncn1)(C(C)C2CC2)c3ccc(Cl)cc3                                                                          :    14.79125:     27.2300:     23.1837:      4.0463:      0.1053:    YES   
#:            244:O=C(OCC#C)[C@@H](C)Oc1ccc(cc1)Oc2ncc(Cl)cc2F                                                                 :    17.80199:     27.7400:     28.2282:     -0.4882:      0.1079:    YES   
-:            245:Cc1cc(ccc1S(=O)C)OP(=S)(OC)OC                                                                                :    15.78723:     28.0600:     24.8525:      3.2075:      0.0662:    YES   
+:            246:FC(F)(F)c1cc(ccc1)C(c2ccccc2)(c3ccccc3)n4cncn4                                                               :    20.24665:     28.3900:     32.3242:     -3.9342:      3.1463:          No
-:            247:O=C(O)COc1nc(F)c(Cl)c(N)c1Cl                                                                                 :    11.54696:     28.4500:     17.7479:     10.7021:      0.0612:    YES   
-:            248:O=C1C(=NN=C(C)N1N)c2ccccc2                                                                                   :    13.83901:     28.6300:     21.5882:      7.0418:      0.1076:    YES   
+:            249:Clc1c(cc(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)cc2Cl                                                                     :    16.88196:     29.0500:     26.6867:      2.3633:      0.0728:    YES   
-:            251:Clc2c(C(=O)NCc1ccc(cc1)C(C)(C)C)n(C)nc2CC                                                                    :    17.08632:     29.3200:     27.0291:      2.2909:      0.0998:    YES   
+:            252:O=C1C=3CCCC=3NC(=O)N1C2CCCCC2                                                                                :    17.32924:     29.7000:     27.4361:      2.2639:      3.0913:          No
-:            253:[O-][N+](=O)c1cc2c(c(c1C)[N+]([O-])=O)C(C)(C)CC2(C)C                                                         :    13.36013:     19.4600:     20.7859:     -1.3259:      0.0893:    YES   
*:            254:Clc1cc(OP(=O)(OC)OC)c(Cl)cc1Cl                                                                               :    12.94234:     19.7200:     20.0859:     -0.3659:      0.0551:    YES   
#:            256:[O-][N+](=O)c1ccc(OP(=O)(OC)OC)cc1                                                                           :    12.52041:     19.8300:     19.3789:      0.4511:      0.0542:    YES   
+:            257:O=[N+]([O-])c1c(C)c(C)c(C)c(c1C(C)(C)C)[N+]([O-])=O                                                          :    11.32079:     20.4000:     17.3690:      3.0310:      0.0670:    YES   
*:            258:Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)C(/Cl)=C(/Cl)Cl                                                                    :    12.50185:     20.6000:     19.3478:      1.2522:      0.1342:    YES   
-:            259:ClCC(=O)N(CC=C)CC=C                                                                                          :     7.56257:      8.7800:     11.0721:     -2.2921:      0.0522:    YES   
-:            260:ClC(Cl)(Cl)c1nc(OCC)sn1                                                                                      :     8.41868:     10.4200:     12.5065:     -2.0865:      3.0421:          No
*:            261:Clc1cc(C)c(/N=C/N(C)C)cc1                                                                                    :    10.74772:     14.9300:     16.4088:     -1.4788:      2.0892:          No
*:            262:Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)[N+]([O-])=O                                                                       :    11.96137:     16.7500:     18.4422:     -1.6922:      0.0422:    YES   
#:            263:COc1nc(NCC)nc(N[C@H](C)CC)n1                                                                                 :    11.22207:     18.3600:     17.2036:      1.1564:      0.0769:    YES   
#:            264:O=C(Oc1cc(C)c(c(C)c1)N(C)C)NC                                                                                :    13.24207:     18.8300:     20.5880:     -1.7580:      0.0519:    YES   
+:            265:ClC3=C(Cl)[C@@]4(Cl)[C@@H]2[C@@H]([C@@H]1C[C@H]2C=C1)[C@]3(Cl)C4(Cl)Cl                                       :    14.17753:     19.6700:     22.1554:     -2.4854:      1.1651:          No
*:            266:Clc1cc(OP(=S)(OC)OC)c(Cl)cc1Cl                                                                               :    13.55206:     19.8000:     21.1074:     -1.3074:      0.0578:    YES   
+:            267:O=C1N(C(=O)OC1(C)C=C)c2cc(Cl)cc(Cl)c2                                                                        :    14.98882:     20.2900:     23.5147:     -3.2247:      0.0854:    YES   
*:            268:Clc1cc(Cl)c(Cl)nc1OP(=S)(OCC)OCC                                                                             :    14.47324:     20.9600:     22.6509:     -1.6909:      0.0709:    YES   
+:            269:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H]1Cl                                                      :    10.65303:     21.1600:     16.2501:      4.9099:      0.0747:    YES   
#:            270:Cc1cc(ccc1SC)OP(=S)(OC)OC                                                                                    :    15.10340:     21.5300:     23.7067:     -2.1767:      0.0568:    YES   
#:            271:[O-][N+](=O)c1ccc(OP(=O)(OCC)OCC)cc1                                                                         :    13.35860:     21.5700:     20.7833:      0.7867:      0.0595:    YES   
-:            272:CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2                                                                         :    16.41217:     22.2200:     25.8995:     -3.6795:      0.0801:    YES   
#:            273:S=P(Oc1ccc(cc1)[N+]([O-])=O)(OCC)OCC                                                                         :    14.33126:     22.3200:     22.4130:     -0.0930:      0.0625:    YES   
+:            274:[O-][N+](=O)c1c(C)c(C)cc([N+]([O-])=O)c1NC(CC)CC                                                             :    13.92953:     22.5900:     21.7399:      0.8501:      0.0720:    YES   
*:            275:Clc2ccc(SCc1ccc(Cl)cc1)cc2                                                                                   :    14.60748:     22.9600:     22.8758:      0.0842:      0.0475:    YES   
-:            276:CN(C)C(=O)SCCCCOc1ccccc1                                                                                     :    13.90665:     23.7900:     21.7016:      2.0884:      0.0488:    YES   
#:            277:CCN(CC)C(=O)C(C)Oc2cccc1ccccc12                                                                              :    15.32612:     24.8400:     24.0799:      0.7601:      0.0768:    YES   
*:            278:Clc2cc(Sc1ccc(Cl)cc1)c(Cl)cc2Cl                                                                              :    16.57236:     25.8500:     26.1679:     -0.3179:      0.0673:    YES   
-:            279:CC(C)(C)c1ccc(OCC(C)OS(=O)OCCCl)cc1                                                                          :    15.20026:     25.6000:     23.8690:      1.7310:      1.0687:          No
*:            280:CCNc1nc(C)c(CCCC)c(OS(=O)(=O)N(C)C)n1                                                                        :    15.87433:     26.2500:     24.9984:      1.2516:      1.0836:          No
+:            281:O=C(Nc1ccccc1)C=2SCCOC=2C                                                                                    :    14.28070:     26.2300:     22.3283:      3.9017:      1.0709:          No
-:            282:Clc1ccc(cc1)C(C(Cl)Cl)c2ccc(Cl)cc2                                                                           :    14.68215:     26.5900:     23.0009:      3.5891:      0.0617:    YES   
-:            283:CSc1ccc(OP(=S)(OCC)SCCC)cc1                                                                                  :    15.72019:     26.8700:     24.7401:      2.1299:      0.0671:    YES   
-:            284:Clc1ccc(c(Cl)c1)[C@]3(Cn2ncnc2)OC[C@@H](CC)O3                                                                :    17.53706:     26.8100:     27.7843:     -0.9743:      1.1057:          No
*:            285:Clc1ccc(cc1)C(CCCC)(Cn2cncn2)C#N                                                                             :    17.16973:     27.1900:     27.1688:      0.0212:      0.0981:    YES   
-:            286:O=S(C)c1ccc(OP(=S)(OCC)OCC)cc1                                                                               :    14.85793:     27.9400:     23.2954:      4.6446:      0.0638:    YES   
#:            287:CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12                                                                    :    18.44189:     28.7000:     29.3003:     -0.6003:      0.1239:    YES   
#:            288:Cl[C@@]53[C@@]1(Cl)[C@@]4(Cl)[C@@]2(Cl)[C@]1(Cl)C(Cl)(Cl)[C@]5(Cl)[C@]2(Cl)[C@]3(Cl)C4(Cl)Cl~                :    17.95567:     28.7200:     28.4857:      0.2343:      0.3119:    YES   
*:            289:O=C2OCCN2N(C(=O)COC)c1c(C)cccc1C                                                                             :    18.62221:     29.5000:     29.6024:     -0.1024:      0.0896:    YES   
*:            290:C\C(C)=C/C3C(C(=O)OCN2C(=O)C=1CCCCC=1C2=O)C3(C)C                                                             :    19.18371:     29.5900:     30.5432:     -0.9532:      0.2029:    YES   
#:            291:CCOP(=S)(OCC)OC=1C=CC(=O)N(N=1)c2ccccc2                                                                      :    20.15011:     30.1700:     32.1624:     -1.9924:      0.1092:    YES   
+:            292:COP(=S)(OC)SCN2C(=O)c1ccccc1C2=O                                                                             :    18.15551:     30.4600:     28.8205:      1.6395:      0.0803:    YES   
+:            293:O=C(OCC)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC                                                                       :    19.43229:     31.6000:     30.9597:      0.6403:      0.0988:    YES   
*:            294:Br\C(Br)=C/[C@H]3[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                           :    22.78379:     35.7700:     36.5751:     -0.8051:      2.2361:          No
-:            295:CCCN(CCC)C(=O)SCC                                                                                            :     7.97622:      8.5400:     11.7652:     -3.2252:      0.0397:    YES   
-:            296:N#Cc1c(Cl)cccc1Cl                                                                                            :    10.04478:      9.7500:     15.2310:     -5.4810:      0.0524:    YES   
#:            297:O=P(OC)(OC)OC(/C)=C/C(=O)OC                                                                                  :     8.08270:     11.2300:     11.9436:     -0.7136:      0.1267:    YES   
+:            298:ClC1=C(OP(=O)(OC)OC)[C@H]2CC=C[C@@H]12                                                                       :    12.71238:     13.7800:     19.7006:     -5.9206:      0.0965:    YES   
#:            299:CCCSP(=O)(SCCC)OCC                                                                                           :     9.84361:     14.4000:     14.8940:     -0.4940:      0.0474:    YES   
*:            300:CC(C)N(C(=O)CCl)c1ccccc1                                                                                     :    10.48581:     14.7300:     15.9700:     -1.2400:      0.0401:    YES   
*:            301:C=C(Cl)CSC(=S)N(CC)CC                                                                                        :     9.70961:     15.7500:     14.6694:      1.0806:      0.0526:    YES   
*:            302:COc1nc(NCC)nc(NC(C)(C)C)n1                                                                                   :    11.75805:     17.2000:     18.1016:     -0.9016:      0.0665:    YES   
+:            303:CCCN(CC1CC1)c2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                                     :    12.43124:     17.3600:     19.2295:     -1.8695:      1.1213:          No
*:            304:Clc1cc(NC(=O)O[C@H](C)C#C)ccc1                                                                               :    13.14056:     17.8500:     20.4180:     -2.5680:      0.0720:    YES   
*:            305:Clc1nc(NCC)nc(NC(C)(C)C)n1                                                                                   :    11.85672:     18.0700:     18.2669:     -0.1969:      0.0648:    YES   
#:            306:CSc1nc(NCC)nc(NC(C)(C)C)n1                                                                                   :    13.01585:     20.6100:     20.2090:      0.4010:      0.0737:    YES   
*:            307:ClCC(=O)N(C(C)COC)c1c(C)cccc1CC                                                                              :    12.22656:     21.3400:     18.8866:      2.4534:      0.0675:    YES   
*:            308:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(C)C                                                           :    14.17673:     22.1000:     22.1541:     -0.0541:      0.0982:    YES   
*:            309:ClC1=C(Cl)[C@]3(Cl)C(Cl)(Cl)[C@@]1(Cl)[C@@H]2CO[S+]([O-])OC[C@@H]23                                          :    15.85131:     23.1000:     24.9598:     -1.8598:      0.1419:    YES   
+:            310:Clc1ccc(NC(=O)CC)cc1Cl                                                                                       :    10.81120:     22.6800:     16.5151:      6.1649:      0.0448:    YES   
*:            311:S=P(Oc1ccccc1C(=O)OC(C)C)(NC(C)C)OCC                                                                         :    14.99083:     22.9900:     23.5181:     -0.5281:      0.0827:    YES   
*:            312:Clc1ccc(cc1)/C(=C(/Cl)Cl)c2ccc(Cl)cc2                                                                        :    14.20613:     23.9200:     22.2033:      1.7167:      0.1300:    YES   
+:            313:ClCC(=O)N(COCCCC)c1c(cccc1CC)CC                                                                              :    13.16623:     23.8200:     20.4610:      3.3590:      0.0622:    YES   
-:            314:Clc1cc(NC(=O)N(C)OC)ccc1Br                                                                                   :    12.91006:     24.3700:     20.0318:      4.3382:      1.0548:          No
+:            315:Clc2ccccc2C(C(Cl)Cl)c1ccc(Cl)cc1                                                                             :    14.04116:     24.9400:     21.9269:      3.0131:      0.0565:    YES   
+:            316:ClC1=C(Cl)[C@@]2(Cl)C(Cl)(Cl)[C@]1(Cl)[C@H]3[C@@H]2[C@H]4C[C@@H]3[C@@H]5O[C@H]45                             :    16.27333:     25.1500:     25.6669:     -0.5169:      2.2131:          No
-:            317:Clc2ccccc2C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl                                                                         :    14.56130:     25.5600:     22.7984:      2.7616:      0.0562:    YES   
+:            318:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC                                                                :    18.30205:     25.9000:     29.0660:     -3.1660:      1.0886:          No
-:            319:CCOP(=S)(OCC)Oc1ncn(n1)c2ccccc2                                                                              :    15.68025:     28.2300:     24.6732:      3.5568:      0.0850:    YES   
+:            320:S=P(OCC)(Oc1ccc(C#N)cc1)c2ccccc2                                                                             :    17.52136:     28.4300:     27.7580:      0.6720:      0.0884:    YES   
#:            321:Clc2cc(OP(=S)(OC)c1ccccc1)c(Cl)cc2Br                                                                         :    17.27414:     30.1900:     27.3438:      2.8462:      0.0971:    YES   
-:            322:S=P(OCC)(Oc1ccc(cc1)[N+]([O-])=O)c2ccccc2                                                                    :    16.75366:     30.0600:     26.4717:      3.5883:      0.0731:    YES   
-:            323:CN(C)C2=NC(=O)N(C1CCCCC1)C(=O)N2C                                                                            :    15.44940:     30.1400:     24.2864:      5.8536:      0.0862:    YES   
#:            324:CCOP(=S)(OCC)SCN1N=Nc2ccccc2C1=O                                                                             :    19.26189:     32.0100:     30.6742:      1.3358:      0.1223:    YES   
-:            325:c1cc(ccc1)c2ccccc2                                                                                           :    10.93724:      9.0000:     16.7263:     -7.7263:      0.0322:    YES   
+:            326:O=C(SCC)N1CCCCCC1                                                                                            :    10.09135:     11.9200:     15.3090:     -3.3890:      0.0535:    YES   
-:            327:Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                                      :    10.65303:     17.4800:     16.2501:      1.2299:      0.0747:    YES   
*:            328:CCSCCSP(=S)(OCC)OCC                                                                                          :    10.64000:     17.6100:     16.2283:      1.3817:      0.0578:    YES   
*:            329:Clc1nc(NCC)nc(NC(C)C)n1                                                                                      :    11.51708:     17.6400:     17.6978:     -0.0578:      0.0594:    YES   
-:            330:ClC2=C(Cl)C3(Cl)C1C=CC(Cl)C1C2(Cl)C3(Cl)Cl                                                                   :    11.83588:     18.4900:     18.2320:      0.2580:      0.1088:    YES   
#:            331:O=C1C(=NN=C(SC)N1N)C(C)(C)C                                                                                  :    12.42591:     20.3300:     19.2206:      1.1094:      0.1124:    YES   
-:            332:COP(=S)(OC)SCC(=O)N(C)C=O                                                                                    :    10.72147:     21.4200:     16.3648:      5.0552:      0.0600:    YES   
#:            333:O=C2CC(OC(=O)[C@@H]1[C@@H](/C=C(\C)C)C1(C)C)C(C)=C2CC=C                                                      :    15.47096:     22.2900:     24.3225:     -2.0325:      0.2164:    YES   
#:            334:Clc2ccccc2/C(=C(/Cl)Cl)c1ccc(Cl)cc1                                                                          :    14.45718:     22.6400:     22.6239:      0.0161:      0.1391:    YES   
*:            335:O=C(OCCCC)C(C)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F                                                                 :    16.24658:     25.2100:     25.6221:     -0.4121:      0.1155:    YES   
#:            336:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OCC                                                                       :    16.14257:     25.9000:     25.4478:      0.4522:      0.0631:    YES   
+:            337:[O-][N+](=O)c1ccc(cc1)Oc2ccc(cc2[N+]([O-])=O)C(F)(F)F                                                        :    14.54400:     26.5900:     22.7694:      3.8206:      0.0973:    YES   
#:            338:OC(\C(=C/c1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                                     :    18.15646:     27.0300:     28.8221:     -1.7921:      0.1519:    YES   
*:            339:CC(C)(C)c1ccc(cc1)OC2CCCCC2OS(=O)OCC#C                                                                       :    18.85042:     27.8700:     29.9848:     -2.1148:      1.1058:          No
+:            340:N#Cc3cncc3c1cccc2OC(F)(F)Oc12                                                                                :    16.13907:     28.9300:     25.4420:      3.4880:      0.1342:    YES   
-:            341:Cc2ccc(/N=C/N(C)/C=N/c1ccc(C)cc1C)c(C)c2                                                                     :    16.52454:     30.2900:     26.0878:      4.2022:      3.1825:          No
*:            342:CCOc1ccc(cc1)C(C)(C)COCc3cc(Oc2ccccc2)ccc3                                                                   :    19.24101:     32.7500:     30.6392:      2.1108:      0.0994:    YES   
-:            343:CCC\C(=N\OCC)C=1C(=O)CC(CC=1O)C2CCCSC2                                                                       :    18.19306:     33.0500:     28.8834:      4.1666:      1.1407:          No
+:            344:Clc1ccc(cc1)[C@H](C(C)C)C(=O)O[C@H](C#N)c3cccc(Oc2ccccc2)c3                                                  :    23.85851:     34.6500:     38.3758:     -3.7258:      1.1351:          No
-:            345:Clc1c(OC)c(Cl)c(Cl)c(Cl)c1Cl                                                                                 :    10.98677:     15.1900:     16.8093:     -1.6193:      0.0391:    YES   
+:            346:CC(C)(C)C(=O)N(Cc1ccccc1)C(C)C                                                                               :    11.30264:     15.3000:     17.3385:     -2.0385:      0.0656:    YES   
+:            348:Clc2cc(Cl)ccc2c1ccc(Cl)cc1                                                                                   :    12.31955:     18.1500:     19.0424:     -0.8924:      0.0419:    YES   
#:            349:COc1c(cc(c(C)c1[N+]([O-])=O)[N+]([O-])=O)C(C)(C)C                                                            :    12.63310:     18.6200:     19.5677:     -0.9477:      0.0785:    YES   
#:            350:CCCN(CCC)C(=O)SCc1ccccc1                                                                                     :    13.63114:     19.5100:     21.2399:     -1.7299:      0.0495:    YES   
+:            351:Cc1csc(C)c1N(C(C)COC)C(=O)CCl                                                                                :    11.04292:     19.5500:     16.9034:      2.6466:      3.0670:          No
#:            352:Clc1ccc(NC(=O)C(C)(C)CCC)cc1                                                                                 :    11.50998:     20.0200:     17.6860:      2.3340:      0.0558:    YES   
#:            353:ClC2=C(Cl)[C@@]3(Cl)C1C(C(Cl)OC1Cl)[C@]2(Cl)C3(Cl)Cl                                                         :    13.17326:     20.5500:     20.4728:      0.0772:      0.1244:    YES   
#:            354:Clc1cc(OP(=S)(CC)OCC)c(Cl)cc1Cl                                                                              :    13.62166:     21.1000:     21.2241:     -0.1241:      0.0601:    YES   
#:            355:Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)OC)c1Cl                                                                       :    13.73007:     21.2500:     21.4057:     -0.1557:      0.0586:    YES   
*:            356:Cc2cc(nc(Nc1ccccc1)n2)C3CC3                                                                                  :    13.88753:     21.9400:     21.6695:      0.2705:      0.0926:    YES   
-:            357:n1c3ccccc3nc1c2ccco2                                                                                         :    12.73975:     22.1000:     19.7464:      2.3536:      1.0792:          No
#:            358:ClC2=C(Cl)[C@@]3(Cl)[C@@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1[C@]2(Cl)C3(Cl)Cl                               :    15.79837:     23.6200:     24.8711:     -1.2511:      0.1497:    YES   
-:            359:O=C(c1ccc(Br)cc1)c2ccc(Br)cc2                                                                                :    13.98300:     25.3000:     21.8295:      3.4705:      4.0640:          No
-:            360:CC1CS\C(=N/P(=O)(OCC)OCC)S1                                                                                  :    13.57577:     25.2900:     21.1472:      4.1428:      3.0916:          No
#:            361:Clc2cc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)cc2Cl                                                                         :    16.56555:     25.6400:     26.1565:     -0.5165:      0.0642:    YES   
#:            362:OC(C(Cc1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                                        :    15.76872:     25.9500:     24.8214:      1.1286:      0.0976:    YES   
+:            363:O=P(N(C)C)(N(C)C)n1nc(nc1N)c2ccccc2                                                                          :    16.45075:     27.0200:     25.9642:      1.0558:      0.1070:    YES   
*:            364:O=C(OCc1ccccc1)c2ccccc2C(=O)OCCCC                                                                            :    16.45814:     27.5600:     25.9766:      1.5834:      0.0716:    YES   
-:            365:Cc1cc(ccc1S(=O)(C)=O)OP(=S)(OC)OC                                                                            :    16.54891:     28.5500:     26.1286:      2.4214:      0.0688:    YES   
#:            366:O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3                                                                           :    19.12429:     28.6500:     30.4437:     -1.7937:      0.0791:    YES   
-:            367:BrC2CC(Cn1cncn1)(OC2)c3ccc(Cl)cc3Cl                                                                          :    16.31188:     29.9000:     25.7315:      4.1685:      2.1012:          No
+:            368:Cc1cc(ccc1S(=O)C)OP(=O)(NC(C)C)OCC                                                                           :    17.25157:     31.0300:     27.3059:      3.7241:      0.0808:    YES   

The number of outliers is 60
